[1-(4-aminopyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 342671
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nc(ccn1)N)N1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H24N4O2/c1-24-15-5-2-4-14(10-15)11-18(13-23)7-3-9-22(12-18)17-20-8-6-16(19)21-17/h2,4-6,8,10,23H,3,7,9,11-13H2,1H3,(H2,19,20,21)
• InChIKey: KEGUXZKXXWZAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-aminopyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(4-aminopyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• Synonyms: [1-(4-aminopyrimidin-2-yl)-3-(3-methoxybenzyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059618
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0731221
• LogD (pH = 7.4): 2.1489768
• Log P: 2.335367
• Molar Refractivity: 96.0564 cm^3
• Polarizability: 35.632828 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.14
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5